Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole

C₄₀H₆₄N₁₀OS — CID 159810870

About Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole

Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole (PubChem CID 159810870) has the molecular formula C₄₀H₆₄N₁₀OS and a molecular weight of 733.09 g/mol. Its IUPAC name is bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole
• PubChem CID: 159810870
• Molecular Formula: C₄₀H₆₄N₁₀OS
• Molecular Weight: 733.09 g/mol
• Exact Mass: 732.50
• IUPAC Name: bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole
• SMILES: CC(C)c1ccn(C)n1.CC(C)c1ccn(C)n1.CC(C)c1ccon1.CC(C)c1cnn(C)c1.CC(C)c1ncccn1.CC(C)c1nccs1
• InChI: InChI=1S/3C7H12N2.C7H10N2.C6H9NO.C6H9NS/c1-6(2)7-4-8-9(3)5-7;2*1-6(2)7-4-5-9(3)8-7;1-6(2)7-8-4-3-5-9-7;1-5(2)6-3-4-8-7-6;1-5(2)6-7-3-4-8-6/h3*4-6H,1-3H3;3-6H,1-2H3;2*3-5H,1-2H3
• InChIKey: NKZSEFUVYICROR-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 118.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.09
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole?

The IUPAC name of Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole (CID 159810870) is bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole.

What is the SMILES notation for Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole?

The canonical SMILES for Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole is CC(C)c1ccn(C)n1.CC(C)c1ccn(C)n1.CC(C)c1ccon1.CC(C)c1cnn(C)c1.CC(C)c1ncccn1.CC(C)c1nccs1.

What is the InChIKey of Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole?

The InChIKey is NKZSEFUVYICROR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H12N2.C7H10N2.C6H9NO.C6H9NS/c1-6(2)7-4-8-9(3)5-7;2*1-6(2)7-4-5-9(3)8-7;1-6(2)7-8-4-3-5-9-7;1-5(2)6-3-4-8-7-6;1-5(2)6-7-3-4-8-6/h3*4-6H,1-3H3;3-6H,1-2H3;2*3-5H,1-2H3.

What are the key properties of Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole?

Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole has a molecular weight of 733.09 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(1-methyl-3-propan-2-ylpyrazole);1-methyl-4-propan-2-ylpyrazole;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159810870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159810870 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.